Viewer

187L_1_3

Structure Data

Name

187L_1_3

Type Code

n/a

Spacegroup

187

P -6 m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

11.113

UC volume (Å³)

1079.845

avg. TD₁₀

303

Lattice Parameters

9.089

15.095

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_187L_1_3_2D_bgbmin.cif
# energy = 0.009782
#FD = 11.11 T-atoms/1000 Angstroms^3

_cell_length_a           9.0887
_cell_length_b           9.0887
_cell_length_c           15.0948
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 m 2'
_symmetry_Int_Tables_number 187

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33333 0.33333 0.10703
O O_11_1 0.33333 0.33332 0.00000
O O_11_2 0.48695 0.51305 0.14283
O O_11_3 0.15362 0.30723 0.14283
O O_11_4 0.35943 0.17971 0.14283

_iza_sc_Energy_eV_TO2 = 0.009782

_iza_sc_FrameworkDensity = 11.112590

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.333331 0.333331 0.107026
EDGE 1 0.333331 0.333331 -0.107026
EDGE 1 0.666669 0.666669 0.107026
EDGE 1 0.000000 0.333331 0.107026
EDGE 1 0.333331 -0.000000 0.107026

#MMJT_TO_anneal_parms 13 9.088736874 15.094831871 0.333330619 0.333330904 0.107025601 0.333328786 0.333319724 0.513052039 0.142828281 0.307233657 0.142831229 0.179713345 0.142832505 0.009781665
# Graph Descriptor
# 187
# 1
# 0 
# 4
# 0 7 0
# 0 22 0
# 0 23 0
# 0 25 0

Viewer

187L_1_3

CIF file

CGD file